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January 28, 2026
C7H12
Datos Químicos de C7H12
ID
1897
Molecular Scaffold
gJp@DjTZj`@
Molecular Formula
C7H12
Elemental Composition %
C: 36.8421052631579%
H: 63.1578947368421%
O: 0%
N: 0%
Weight
96.1723
Programa de Cálculo
G16
SMILES
C[C@@H]1[C@]2(C)C[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12/c1-5-6-3-7(5,2)4-6/h5-6H,3-4H2,1-2H3/t5-,6?,7?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NQCWPNUYMBGRIB-VTSJMVTISA-N